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https://github.com/QuantumPackage/qp2.git
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
Conflicts: external/qp2-dependencies
This commit is contained in:
commit
c6261aa99f
@ -32,6 +32,7 @@
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- Fixed bug with non-contiguous MOs in active space and deleter MOs
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- Complete network-free installation
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- Fixed bug in selection when computing full PT2
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- Updated version of f77-zmq
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*** User interface
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@ -389,8 +389,6 @@ def write_ezfio(res, filename):
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n_beta = res.num_beta
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for i in range(nucl_num):
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charge[i] -= nucl_charge_remove[i]
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n_alpha -= nucl_charge_remove[i]/2
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n_beta -= nucl_charge_remove[i]/2
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ezfio.set_nuclei_nucl_charge(charge)
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ezfio.set_electrons_elec_alpha_num(n_alpha)
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ezfio.set_electrons_elec_beta_num(n_beta)
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2
configure
vendored
2
configure
vendored
@ -274,7 +274,7 @@ EOF
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execute << EOF
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cd "\${QP_ROOT}"/external
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tar --gunzip --extract --file qp2-dependencies/resultsFile-v2.0.tar.gz
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tar --gunzip --extract --file qp2-dependencies/resultsFile-v2.3.tar.gz
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mv resultsFile-*/resultsFile "\${QP_ROOT}/external/Python/"
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EOF
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2
external/qp2-dependencies
vendored
2
external/qp2-dependencies
vendored
@ -1 +1 @@
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Subproject commit 0e1ca91313e4b6ba3ea042b6378c3ff483781fb1
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Subproject commit 90ee61f5041c7c94a0c605625a264860292813a0
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@ -70,8 +70,8 @@ subroutine run_cipsi
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do while ( &
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(N_det < N_det_max) .and. &
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(maxval(abs(pt2_data % pt2(1:N_states))) > pt2_max) .and. &
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(maxval(abs(pt2_data % variance(1:N_states))) > variance_max) .and. &
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(sum(abs(pt2_data % pt2(1:N_states)) * state_average_weight(1:N_states)) > pt2_max) .and. &
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(sum(abs(pt2_data % variance(1:N_states)) * state_average_weight(1:N_states)) > variance_max) .and. &
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(correlation_energy_ratio <= correlation_energy_ratio_max) &
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)
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write(*,'(A)') '--------------------------------------------------------------------------------'
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@ -69,8 +69,8 @@ subroutine run_stochastic_cipsi
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do while ( &
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(N_det < N_det_max) .and. &
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(maxval(abs(pt2_data % pt2(1:N_states))) > pt2_max) .and. &
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(maxval(abs(pt2_data % variance(1:N_states))) > variance_max) .and. &
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(sum(abs(pt2_data % pt2(1:N_states)) * state_average_weight(1:N_states)) > pt2_max) .and. &
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(sum(abs(pt2_data % variance(1:N_states)) * state_average_weight(1:N_states)) > variance_max) .and. &
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(correlation_energy_ratio <= correlation_energy_ratio_max) &
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)
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write(*,'(A)') '--------------------------------------------------------------------------------'
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